The ABINIT Users Mailing List ( CLOSED )

[wyxabinit@yahoo.com]

Dear All,

version 5.2.4 abinip on SR11000

I want to use gtecell and getxred to restart job in order to get acell and 
xred from previous calculation. But, the program seems not use the previous 
calculated
acell and xred. it still use the xred and acell in inputfile.

who can help me?

Below is the inputfile of restart run.

ndtset 2
jdtset 4 5
restartxf 1

# Set 1 : initial self-consistency
 toldfe 1.0d-3
 tolmxf 5.0d-4
 prtden 1
 prtgeo 1
 optcell1 0
 optcell2 2
 optcell3 2
 optcell4 2
 optcell5 2
 optcell6 2
 ionmov 3
 kptopt   1
 diemix 0.3
 nshiftk 1
 shiftk 0.5 0.5 0.5
 ngkpt 4 4 4
 ecutsm   0.5
 ntypat   3
 nstep    500
 ntime    3
 znucl 82 22 8
 natom 5
 typat 1 2 3 3 3
 ecut1 5.0
 ecut2 10.0
 ecut3 11.0
 ecut4 15
 ecut5 20
 ecut6 25
 getcell2 0
 getxred2 1
 getwfk2 -1
 getxred3 2
 getxred4 3
 getxred5 4
 getxres6 5
 getcell3 2
 getcell4 3
 getcell5 4
 getcell6 5
 getwfk3 2
 getwfk4 3
 getwfk5 4
 getwfk6 5

 diemac 2.0
 dilatmx 1.5
     angdeg 90 90 90
     acell    4 4 4 angstrom
     xred   0 0 0
            0.5 0.5 0.51
            0.5 0.5 0.0
            0.5 0   0.5
            0   0.5 0.5